Themed collection PCCP’s 15th anniversary

The 15th anniversary of PCCP.

Molecular alignment and orientation: role in chemical reactions and surface processes. Roaming and triple fragmentation, deviation from Arrhenius behavior, and chirality.

This review highlights recent progress in porphyrin-based sensors involving different physical detection modes.

Recent progress in “on-the-fly” trajectory simulations of molecular reactions, using different electronic structure methods is discussed, with analysis of the insights that such calculations can provide and of the strengths and limitations of the algorithms available.

Phase diagrams for large (a) and small (b) systems. The new variable D is the ratio of the two phase in equilibrium.

Advanced magnetic resonance techniques of NMR, EPR, and DNP provide unique information on the structure and dynamics of nanostructured soft matter.

The recent developments of double electron–electron resonance (DEER) distance measurements using Gd³⁺ (S = 7/2) tags for probing conformations of biomolecules in frozen solutions are presented.

Oxygen diffusion through 8 nm Co nanocrystals by change in crystal structures.

An unusual fluorescent dye equipped with two disparate amino groups undergoes two-step protonation (or oxidation) leading to superior pH sensing behaviour.

The features of space charge profiles and their dependencies are investigated in detail; arising prospects and limitations for applications are discussed.

Using numerical calculations the reliability of the standard analytical models of space charge effects is evaluated; improved solutions are proposed.

Fat containing and defatted human serum albumin adsorption to silica nanoparticles have different structures and time dependence to form.

A non-precious metal electrocatalyst has been developed for the oxygen reduction reaction based on nanoporous molybdenum carbide (nano-Mo₂C) wires through a facile calcination of sub-nanometer periodic organic–inorganic hybrid nanowires.

The 6Hankel approximation agrees very closely with a partial wave series calculation for the forward angular scattering.

Δν_OH (see the figure) can be a misleading indicator of zeolite Brønsted acidity, as shown by VTIR spectroscopy and calorimetry.

Selective formation of long chain oxygenates from synthesis gas comes at the cost of increased methane formation.

An M–OM–S structure with Pt nanoclusters and continuous Ag metal as a top layer and a mixed organic monolayer with thiol and methyl terminal group was constructed on an oxide free n-Si surface. The M–OM–S junction showed diode-like characteristics.

Toward a comprehensive and robust computational protocol for simulation of fully anharmonic vibrational (IR) spectra of nucleic acid base complexes and their adsorption on solid supports (organic/inorganic).

A combined EPR and DFT study reveals the spin density distribution in positive and negative polarons of small molecules with potential applications in organic solar cells.

Fast and efficient intramolecular energy transfer takes place in the umbelliferone–alizarin bichromophore; the process is well described by the Förster mechanism.

Clusters of magnetic nanoparticles formed by DNA hybridization and release of ssDNA through magnetic actuation.

The effect of systematic anodic pre-treatments of pristine single walled carbon nanotube (SWNT) forests on the electrochemical response towards a variety of redox processes is investigated.

Interactions in doped ceria were investigated by means of DFT + U. The defect distribution and its effect on the oxygen ion conductivity were simulated applying Monte Carlo methods.

Electrostatic potential calculations and DFT-SAPT analysis reveal the dependence of σ-hole magnitude and size, and the respective halogen bond directionality.

The facile occurrence of an Aβ-catalyzed generation of peroxynitrite in the brain, alternative to H₂O₂-route, is proposed on the basis of QM/MM calculations.

Crossed-beam studies of O(³P) + C₂H₂ reveal a branching ratio between the reaction channels HCCO + H and CH₂ + CO constant with collision energy.

We built a model of charge transport in a single disordered polymer chain starting from a model Hamiltonian of the system.

Artificial photosynthetic model systems were designed with cyclophosphazene decorated multiporphyrin chromophores and fulleropyrrolidine.

We report a Pt-based composite catalyst with strong activity, high efficiency and excellent stability for the electro-oxidation of methanol.

Experiments and computations are consistent in showing that a protein cage does not necessarily influence a chromophore's nonlinear optical properties.

The symmetric OH stretching modes in isolated water tetramers and pentamers are detected for the first time and show signs of resonance with OH bending overtones.

How do linker functionalization or changes in geometry turn a hydrophobic ZIF into a hydrophilic material?

The thermal dissociation of C₂F₅H proceeds via C–C bond fission (19), followed by chain reactions with intermediate formation of CF₃H.

The nature of quantum coherence in a photosynthetic complex is revealed by combination of two-dimensional electronic spectroscopy and modeling in a complete basis of electronic and vibrational states.

In zeolite H-ZSM-5, H₃PO₄ binds irreversibly to the Al–OH groups of partially dislodged four-coordinated framework aluminium, forming local silico-aluminophosphate interfaces.

Ex situ atomic force microscopy (AFM) has been used to study the morphology of oxygen reduction products in the LiPF₆–dimethyl sulfoxide (DMSO) electrolyte, i.e. Li₂O₂ on a highly oriented pyrolytic graphite (HOPG) surface.

Calculation of basis set extrapolated CC2 excitation energies and 0–0 transitions of the two lowest excited states of naphthalene.

By fitting linear parameters to a training set and validating the resulting parameters on a primary test set, a maximally-transferable density functional (circled) has been selected from over 16 000 candidate functionals.

Pt/AB possesses 8 times higher durability than Pt/KB due to different structural and electronic behaviors.

Disentangling the nine rotamers of the simplest chiral alcohol for gas-phase stereodynamical investigations.

Evaporation and condensation studies on single optically trapped aqueous sucrose particles explore viscous behavior below the glass transition relative humidity.

The dynamics of the asymmetric D + MuH (Mu = Muonium) reaction leading to Mu exchange, DMu + H, and H abstraction, DH + Mu, channels has been investigated using time-independent quantum mechanical (QM) calculations.

A molecular model of nitroxide-doped disaccharide matrices, derived from high-field EPR and FTIR, rationalizes the efficacy of trehalose as a bioprotectant.

The recently-developed non-covalent interactions technique is used to visualise the various types of inter- and intra-molecular interactions evidenced by conformer-selective gas phase spectroscopy.